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Big-Daddy
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For a molecule of [itex]n[/itex] nuclei and [itex]x[/itex] total electrons, how can I work out how much computing power or processing time is required for an exact Full CI calculation for that molecule?
Big-Daddy said:For a molecule of [itex]n[/itex] nuclei and [itex]x[/itex] total electrons, how can I work out how much computing power or processing time is required for an exact Full CI calculation for that molecule?
Big-Daddy said:Hang on, please clarify. Ok so as you've pointed out an exact solution will take infinite time, i.e. impossible, except for one-electron systems. If you have a certain basis set with k basis functions per nucleus, and n nuclei with x total electrons ... I still don't get how you are proposing to work out the amount of computing power needed? Thanks for the guidance. Can you do an example, maybe, let there be k basis functions, but now we're talking about an H2O molecule (n=3, x=10), how much processing power/time is needed?
Full CI (Configuration Interaction) computing power is a computational method used in quantum chemistry to accurately calculate the electronic structure of molecules. It involves considering all possible electronic configurations of a molecule and calculating their relative energies to determine the most stable state.
Full CI is considered to be the most accurate method for calculating electronic structures, as it takes into account all possible configurations of a molecule. Other methods, such as Hartree-Fock and Density Functional Theory, make approximations and simplifications that can lead to less accurate results.
The main benefit of using Full CI computing power is its accuracy in predicting molecular properties. It can provide more precise results compared to other methods, making it a valuable tool for understanding chemical reactions and designing new molecules.
One limitation of Full CI computing power is its high computational cost. As it considers all possible electronic configurations, it requires a significant amount of computing power and time to perform. This makes it impractical for large molecules or systems with many electrons.
Full CI computing power is commonly used in research to study the electronic structures of molecules and their properties. It is also used in industry, particularly in pharmaceutical and materials science, for drug design and material development. It can also be used for predicting and optimizing chemical reactions in industrial processes.